N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amino}pyridine-3-carboxamide

• ChemBase编号: 437852
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNc2ncc(C(=O)NCCCc3c(onc3C)C)cc2)CC1
• Canonical SMILES: O=C(c1ccc(nc1)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3)NCCCc1c(C)noc1C
• InChI: InChI=1S/C24H30N4O2/c1-15-20(16(2)30-28-15)4-3-11-25-23(29)17-5-8-22(26-13-17)27-14-18-12-19-6-7-21(18)24(19)9-10-24/h5-8,13,18-19,21H,3-4,9-12,14H2,1-2H3,(H,25,29)(H,26,27)/t18-,19-,21-/m1/s1
• InChIKey: SLPNSUNBJJIINK-SFHLNBCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amino}pyridine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-6-{[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.642123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4607198
• LogD (pH = 7.4): 2.5898073
• Log P: 2.5917509
• 摩尔折射率: 120.3124 cm^3
• 极化性: 44.020767 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.53
• LOG S: -5.18
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 8